(E)-1-propylsulfanylbut-2-ene

C7H14S — CID 87100488

IUPAC(E)-1-propylsulfanylbut-2-ene
SMILESC/C=C/CSCCC
InChIInChI=1S/C7H14S/c1-3-5-7-8-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+
InChIKeyOLRUOANTFLACSQ-HWKANZROSA-N
MW130.26 g/mol
LogP2.71
Rot. Bonds4

About (E)-1-propylsulfanylbut-2-ene

(E)-1-propylsulfanylbut-2-ene (PubChem CID 87100488) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is (E)-1-propylsulfanylbut-2-ene.

Molecular Properties

Compound Name(E)-1-propylsulfanylbut-2-ene
PubChem CID87100488
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name(E)-1-propylsulfanylbut-2-ene
SMILESC/C=C/CSCCC
InChIInChI=1S/C7H14S/c1-3-5-7-8-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+
InChIKeyOLRUOANTFLACSQ-HWKANZROSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-propylsulfanylbut-2-ene?
The IUPAC name of (E)-1-propylsulfanylbut-2-ene (CID 87100488) is (E)-1-propylsulfanylbut-2-ene.
What is the SMILES notation for (E)-1-propylsulfanylbut-2-ene?
The canonical SMILES for (E)-1-propylsulfanylbut-2-ene is C/C=C/CSCCC.
What is the InChIKey of (E)-1-propylsulfanylbut-2-ene?
The InChIKey is OLRUOANTFLACSQ-HWKANZROSA-N. The full InChI is InChI=1S/C7H14S/c1-3-5-7-8-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of (E)-1-propylsulfanylbut-2-ene?
(E)-1-propylsulfanylbut-2-ene has a molecular weight of 130.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-propylsulfanylbut-2-ene is sourced from PubChem (CID 87100488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).